ChemSpider 2D Image | Tricyclo[8.2.2.2~4,7~]hexadeca-1(13),4(16),6,10-tetraene | C16H20

Tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),6,10-tetraene

  • Molecular FormulaC16H20
  • Average mass212.330 Da
  • Monoisotopic mass212.156494 Da
  • ChemSpider ID124604

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),6,10-tetraen [German] [ACD/IUPAC Name]
Tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),6,10-tetraene [ACD/Index Name] [ACD/IUPAC Name]
Tricyclo[8.2.2.24,7]hexadéca-1(13),4(16),6,10-tétraène [French] [ACD/IUPAC Name]
2,3'5,6'-Tetrahydro(2.2)paracyclophane
2,3'5,6'-Tetrahydro[2.2]paracyclophane
26050-79-3 [RN]
TRICYCLO[8.2.2.24,7]HEXADECA-4,6,10(14),12-TETRAENE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 382.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 60.6±0.8 kJ/mol
Flash Point: 159.7±22.7 °C
Index of Refraction: 1.572
Molar Refractivity: 68.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.66
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3414.89
ACD/KOC (pH 5.5): 11770.25
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3414.89
ACD/KOC (pH 7.4): 11770.25
Polar Surface Area: 0 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 37.9±5.0 dyne/cm
Molar Volume: 208.8±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000643  (Modified Grain method)
    Subcooled liquid VP: 0.00213 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05561
       log Kow used: 6.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0298 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-001  atm-m3/mole
   Group Method:   9.74E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.231E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.20  (KowWin est)
  Log Kaw used:  1.323  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6465
   Biowin2 (Non-Linear Model)     :   0.4984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7299  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2630
   Biowin6 (MITI Non-Linear Model):   0.1683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4181
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.7551
     BioHC Half-Life (days)     :  56.8921

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.284 Pa (0.00213 mm Hg)
  Log Koa (Koawin est  ): 4.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  1.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000381 
       Mackay model           :  0.000844 
       Octanol/air (Koa) model:  1.48E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.9313 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.637 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   172.000000 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.594 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.66E+004
      Log Koc:  4.823 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.074 (BCF = 1.186e+004)
       log Kow used: 6.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000974 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.363  hours
    Half-Life from Model Lake :        148  hours   (6.165 days)

 Removal In Wastewater Treatment:
    Total removal:              92.93  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    91.66  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00335         0.131        1000       
   Water     3.11            900          1000       
   Soil      38.2            1.8e+003     1000       
   Sediment  58.7            8.1e+003     0          
     Persistence Time: 2.27e+003 hr

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